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First try to make pretty
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‎.github/workflows/precommit.yml‎

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@@ -0,0 +1,49 @@
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name: Integration Test and Unit Test
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on:
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pull_request:
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concurrency:
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group: ${{ github.workflow }}-${{ github.ref }}
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cancel-in-progress: true
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jobs:
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test:
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name: Test
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runs-on: X64
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if: github.repository_owner == 'deepmodeling'
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container:
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image: ghcr.io/deepmodeling/abacus-gnu
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volumes:
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- /tmp/ccache:/github/home/.ccache
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steps:
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- name: Checkout repository
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uses: actions/checkout@v6
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with:
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fetch-depth: 0
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# We will handle submodules manually after fixing ownership
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submodules: 'false'
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- name: Take ownership of the workspace and update submodules
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run: |
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sudo chown -R $(whoami) .
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git submodule update --init --recursive
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- name: Install CI tools
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run: |
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sudo apt-get update
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sudo apt-get install -y ccache ca-certificates python-is-python3 python3-pip
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sudo pip install clang-format clang-tidy
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- name: Configure
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run: |
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cmake -B build -DBUILD_TESTING=ON -DENABLE_MLALGO=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON -DCMAKE_EXPORT_COMPILE_COMMANDS=1 -DENABLE_FLOAT_FFTW=ON
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- uses: pre-commit/action@v3.0.1
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with:
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extra_args:
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--from-ref ${{ github.event.pull_request.base.sha }}
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--to-ref ${{ github.event.pull_request.head.sha }}
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continue-on-error: true
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- uses: pre-commit-ci/lite-action@v1.0.3
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‎.github/workflows/test.yml‎

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@@ -39,17 +39,6 @@ jobs:
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run: |
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cmake -B build -DBUILD_TESTING=ON -DENABLE_MLALGO=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON -DCMAKE_EXPORT_COMPILE_COMMANDS=1 -DENABLE_FLOAT_FFTW=ON
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# Temporarily removed because no one maintains this now.
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# And it will break the CI test workflow.
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# - uses: pre-commit/action@v3.0.1
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# with:
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# extra_args:
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# --from-ref ${{ github.event.pull_request.base.sha }}
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# --to-ref ${{ github.event.pull_request.head.sha }}
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# continue-on-error: true
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# - uses: pre-commit-ci/lite-action@v1.0.3
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- name: Build
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run: |
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cmake --build build -j8

‎python/pyabacus/src/ModuleBase/py_base_math.cpp‎

Lines changed: 66 additions & 83 deletions
Original file line numberDiff line numberDiff line change
@@ -1,11 +1,10 @@
1-
#include <pybind11/numpy.h>
2-
#include <pybind11/pybind11.h>
3-
4-
#include "source_base/math_sphbes.h"
1+
#include "../utils/pybind_utils.h"
52
#include "source_base/math_integral.h"
3+
#include "source_base/math_sphbes.h"
64
#include "source_base/spherical_bessel_transformer.h"
75

8-
#include "../utils/pybind_utils.h"
6+
#include <pybind11/numpy.h>
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#include <pybind11/pybind11.h>
98

109
namespace py = pybind11;
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using namespace pybind11::literals;
@@ -25,21 +24,13 @@ void bind_base_math(py::module& m)
2524
[](const int n, py::array_t<double> r, const double q, const int l, py::array_t<double> jl) {
2625
check_1d_array(r, "r");
2726
check_1d_array(jl, "jl");
28-
ModuleBase::Sphbes::sphbesj(n,
29-
get_array_ptr(r),
30-
q,
31-
l,
32-
get_array_ptr(jl));
27+
ModuleBase::Sphbes::sphbesj(n, get_array_ptr(r), q, l, get_array_ptr(jl));
3328
})
3429
.def_static("dsphbesj",
3530
[](const int n, py::array_t<double> r, const double q, const int l, py::array_t<double> djl) {
3631
check_1d_array(r, "r");
3732
check_1d_array(djl, "djl");
38-
ModuleBase::Sphbes::dsphbesj(n,
39-
get_array_ptr(r),
40-
q,
41-
l,
42-
get_array_ptr(djl));
33+
ModuleBase::Sphbes::dsphbesj(n, get_array_ptr(r), q, l, get_array_ptr(djl));
4334
})
4435
.def_static("sphbes_zeros", [](const int l, const int n, py::array_t<double> zeros) {
4536
check_1d_array(zeros, "zeros");
@@ -49,76 +40,68 @@ void bind_base_math(py::module& m)
4940
// python binding for class Integral
5041
py::class_<ModuleBase::Integral>(m, "Integral")
5142
.def(py::init<>())
52-
.def_static("Simpson_Integral", [](const int mesh, py::array_t<double> func, py::array_t<double> rab, double asum) {
53-
check_1d_array(func, "func");
54-
check_1d_array(rab, "rab");
43+
.def_static("Simpson_Integral",
44+
[](const int mesh, py::array_t<double> func, py::array_t<double> rab, double asum) {
45+
check_1d_array(func, "func");
46+
check_1d_array(rab, "rab");
5547

56-
double isum = asum;
57-
ModuleBase::Integral::Simpson_Integral(mesh,
58-
get_array_ptr(func),
59-
get_array_ptr(rab),
60-
isum);
61-
return isum;
62-
})
63-
.def_static("Simpson_Integral", [](const int mesh, py::array_t<double> func, const double dr, double asum){
64-
check_1d_array(func, "func");
48+
double isum = asum;
49+
ModuleBase::Integral::Simpson_Integral(mesh, get_array_ptr(func), get_array_ptr(rab), isum);
50+
return isum;
51+
})
52+
.def_static("Simpson_Integral",
53+
[](const int mesh, py::array_t<double> func, const double dr, double asum) {
54+
check_1d_array(func, "func");
6555

66-
double isum = asum;
67-
ModuleBase::Integral::Simpson_Integral(mesh,
68-
get_array_ptr(func),
69-
dr,
70-
isum);
71-
return isum;
72-
})
73-
.def_static("Simpson_Integral_0toall", [](const int mesh, py::array_t<double> func, py::array_t<double> rab, py::array_t<double> asum){
74-
check_1d_array(func, "func");
75-
check_1d_array(rab, "rab");
76-
check_1d_array(asum, "asum");
77-
ModuleBase::Integral::Simpson_Integral_0toall(mesh,
78-
get_array_ptr(func),
79-
get_array_ptr(rab),
80-
get_array_ptr(asum));
81-
})
82-
.def_static("Simpson_Integral_alltoinf", [](const int mesh, py::array_t<double> func, py::array_t<double> rab, py::array_t<double> asum){
83-
check_1d_array(func, "func");
84-
check_1d_array(rab, "rab");
85-
check_1d_array(asum, "asum");
86-
ModuleBase::Integral::Simpson_Integral_alltoinf(mesh,
87-
get_array_ptr(func),
88-
get_array_ptr(rab),
89-
get_array_ptr(asum));
90-
})
91-
.def_static("simpson", [](const int n, py::array_t<double> f, const double dx){
92-
check_1d_array(f, "f");
93-
return ModuleBase::Integral::simpson(n,
94-
get_array_ptr(f),
95-
dx);
96-
})
97-
.def_static("simpson", [](const int n, py::array_t<double> f, py::array_t<double> h){
98-
check_1d_array(f, "f");
99-
check_1d_array(h, "h");
100-
return ModuleBase::Integral::simpson(n,
101-
get_array_ptr(f),
102-
get_array_ptr(h));
103-
})
104-
.def_static("Gauss_Legendre_grid_and_weight", [](const int n, py::array_t<double> x, py::array_t<double> w){
105-
check_1d_array(x, "x");
106-
check_1d_array(w, "w");
107-
ModuleBase::Integral::Gauss_Legendre_grid_and_weight(n,
108-
get_array_ptr(x),
109-
get_array_ptr(w));
110-
})
111-
.def_static("Gauss_Legendre_grid_and_weight", [](const double xmin, const double xmax, const int n, py::array_t<double> x, py::array_t<double> w){
112-
check_1d_array(x, "x");
113-
check_1d_array(w, "w");
114-
ModuleBase::Integral::Gauss_Legendre_grid_and_weight(xmin,
115-
xmax,
116-
n,
117-
get_array_ptr(x),
118-
get_array_ptr(w));
119-
});
120-
py::class_<ModuleBase::SphericalBesselTransformer>(m, "SphericalBesselTransformer")
121-
.def(py::init<>());
56+
double isum = asum;
57+
ModuleBase::Integral::Simpson_Integral(mesh, get_array_ptr(func), dr, isum);
58+
return isum;
59+
})
60+
.def_static("Simpson_Integral_0toall",
61+
[](const int mesh, py::array_t<double> func, py::array_t<double> rab, py::array_t<double> asum) {
62+
check_1d_array(func, "func");
63+
check_1d_array(rab, "rab");
64+
check_1d_array(asum, "asum");
65+
ModuleBase::Integral::Simpson_Integral_0toall(mesh,
66+
get_array_ptr(func),
67+
get_array_ptr(rab),
68+
get_array_ptr(asum));
69+
})
70+
.def_static("Simpson_Integral_alltoinf",
71+
[](const int mesh, py::array_t<double> func, py::array_t<double> rab, py::array_t<double> asum) {
72+
check_1d_array(func, "func");
73+
check_1d_array(rab, "rab");
74+
check_1d_array(asum, "asum");
75+
ModuleBase::Integral::Simpson_Integral_alltoinf(mesh,
76+
get_array_ptr(func),
77+
get_array_ptr(rab),
78+
get_array_ptr(asum));
79+
})
80+
.def_static("simpson",
81+
[](const int n, py::array_t<double> f, const double dx) {
82+
check_1d_array(f, "f");
83+
return ModuleBase::Integral::simpson(n, get_array_ptr(f), dx);
84+
})
85+
.def_static("simpson",
86+
[](const int n, py::array_t<double> f, py::array_t<double> h) {
87+
check_1d_array(f, "f");
88+
check_1d_array(h, "h");
89+
return ModuleBase::Integral::simpson(n, get_array_ptr(f), get_array_ptr(h));
90+
})
91+
.def_static("Gauss_Legendre_grid_and_weight",
92+
[](const int n, py::array_t<double> x, py::array_t<double> w) {
93+
check_1d_array(x, "x");
94+
check_1d_array(w, "w");
95+
ModuleBase::Integral::Gauss_Legendre_grid_and_weight(n, get_array_ptr(x), get_array_ptr(w));
96+
})
97+
.def_static(
98+
"Gauss_Legendre_grid_and_weight",
99+
[](const double xmin, const double xmax, const int n, py::array_t<double> x, py::array_t<double> w) {
100+
check_1d_array(x, "x");
101+
check_1d_array(w, "w");
102+
ModuleBase::Integral::Gauss_Legendre_grid_and_weight(xmin, xmax, n, get_array_ptr(x), get_array_ptr(w));
103+
});
104+
py::class_<ModuleBase::SphericalBesselTransformer>(m, "SphericalBesselTransformer").def(py::init<>());
122105
}
123106

124107
PYBIND11_MODULE(_base_pack, m)

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